(1S,5R)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 746596
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N5O/c1-25-20-8-3-2-7-19(20)24-21(25)15-26-12-16-9-10-18(14-26)27(22(16)28)13-17-6-4-5-11-23-17/h2-8,11,16,18H,9-10,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: VAJLXIJUOWENFC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.039181292
• LogD (pH = 7.4): 1.5526755
• Log P: 1.8436856
• 摩尔折射率: 107.2131 cm^3
• 极化性: 42.961742 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.76
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4